In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP03019CWW
Common Name	PS(20:2(5Z,8Z)/13:0)
Systematic Name	1-(5Z,8Z-eicosadienoyl)-2-tridecanoyl-sn-glycero-3-phosphoserine
Synonyms	PS(33:2); PS(13:0_20:2)
Exact Mass	745.4894 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C39H72NO10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoserines [GP03]
Sub Class	Diacylglycerophosphoserines [GP0301]
PubChem Compound ID (CID)	-
InChIKey	CVBURPVQHXEHGJ-TVOPHUDASA-N
InChI	InChI=1S/C39H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41) 47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8- 6-4-2/h19-20,23-24,35-36H,3-18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/b20-19- ,24-23-/t35-,36+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\CCCCCC CCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)